3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol

C7H10I2O3 — CID 163630448

IUPAC3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol
SMILESCCC1(O)OC2OC2C(I)C1I
InChIInChI=1S/C7H10I2O3/c1-2-7(10)5(9)3(8)4-6(11-4)12-7/h3-6,10H,2H2,1H3
InChIKeyHVPNHSARPPHCEO-UHFFFAOYSA-N
MW395.96 g/mol
LogP1.45
Rot. Bonds1

About 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol

3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol (PubChem CID 163630448) has the molecular formula C7H10I2O3 and a molecular weight of 395.96 g/mol. Its IUPAC name is 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol
PubChem CID163630448
Molecular FormulaC7H10I2O3
Molecular Weight395.96 g/mol
Exact Mass395.87
IUPAC Name3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol
SMILESCCC1(O)OC2OC2C(I)C1I
InChIInChI=1S/C7H10I2O3/c1-2-7(10)5(9)3(8)4-6(11-4)12-7/h3-6,10H,2H2,1H3
InChIKeyHVPNHSARPPHCEO-UHFFFAOYSA-N
XLogP1.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3aR,5R,6R,6aS)-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 10266785
ethane;2-ethyl-5-methyloxolane-2,3-diol
CID 177060039
[(3aR,5S,6S,6aR)-6-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 130990439
(3aR,5R,6R,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11003176
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742
4-tert-butyl-1-ethylcyclohexan-1-ol
CID 12709682
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
(3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 54483492
1-ethyl-4-(trifluoromethyl)cyclohexan-1-ol
CID 64756511
4-ethyl-2-propyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
CID 73011386
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 58288064

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol (CID 163630448) is 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol is CCC1(O)OC2OC2C(I)C1I.
What is the InChIKey of 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is HVPNHSARPPHCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10I2O3/c1-2-7(10)5(9)3(8)4-6(11-4)12-7/h3-6,10H,2H2,1H3.
What are the key properties of 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol?
3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 395.96 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,5-diiodo-2,7-dioxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 163630448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).